(3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 447025
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc3c(cc1)cccc3)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C(=O)c1ccc2c(c1)cccc2)CC1CCC1
• InChI: InChI=1S/C23H26N2O3/c26-21(19-9-8-17-6-1-2-7-18(17)10-19)25-13-20-12-24(11-16-4-3-5-16)14-23(20,15-25)22(27)28/h1-2,6-10,16,20H,3-5,11-15H2,(H,27,28)/t20-,23-/m1/s1
• InChIKey: XXGXIAIUADGGIQ-NFBKMPQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(cyclobutylmethyl)-5-(naphthalene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclobutylmethyl)-5-(2-naphthoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.360381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009372924
• LogD (pH = 7.4): 0.011500058
• Log P: 0.011720815
• Molar Refractivity: 107.5926 cm^3
• Polarizability: 42.61439 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.52
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4